GENERAL INFO

Title: 000064956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -362.578338631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0935 -0.1884 1.2982 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1911 -46.4532 -42.4826 4.5757 0.1246 2.6767

JOB |

Energies

Energy Value Units
SCF Done: -362.578357387 Eh
Zero-point correction 0.132428 Eh
Thermal correction to Energy 0.141106 Eh
Thermal correction to Enthalpy 0.142051 Eh
Thermal correction to Gibbs Free Energy 0.098566 Eh
Sum of electronic and zero-point Energies -362.445929 Eh
Sum of electronic and thermal Energies -362.437251 Eh
Sum of electronic and thermal Enthalpies -362.436307 Eh
Sum of electronic and thermal Free Energies -362.479791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 0.0865 -1.2876 1.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1012 -46.0967 -43.1212 -4.3912 0.5304 2.9394

Report data Creative Commons License
This HTML file Creative Commons License